(2S,4R)-4-amino-1-(4-chloro-2-hydroxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 457278
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1O)Cl)N
• InChI: InChI=1S/C14H18ClN3O3/c1-2-17-13(20)11-6-9(16)7-18(11)14(21)10-4-3-8(15)5-12(10)19/h3-5,9,11,19H,2,6-7,16H2,1H3,(H,17,20)/t9-,11+/m1/s1
• InChIKey: CFOWAKMGUXWWFZ-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-chloro-2-hydroxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-chloro-2-hydroxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(4-chloro-2-hydroxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.415735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7137972
• LogD (pH = 7.4): -0.27317423
• Log P: -0.085112825
• Molar Refractivity: 79.5293 cm^3
• Polarizability: 30.61457 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -2.1
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3